9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-28-propan-2-yl-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine

C63H43N3O — CID 164840279

IUPAC9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-28-propan-2-yl-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine
SMILES[2H]c1c([2H])c([2H])c(N(c2ccc3ccccc3c2)c2ccc3c(c2)oc2ccc4cc5c(cc4c23)c2cc(C(C)C)cc3c4ccc(N(c6ccc7ccccc7c6)c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc4n5c32)c([2H])c1[2H]
InChIInChI=1S/C63H43N3O/c1-39(2)45-33-56-52-28-26-50(64(46-17-5-3-6-18-46)48-24-21-40-13-9-11-15-42(40)31-48)36-59(52)66-58-35-44-23-30-60-62(54(44)38-55(58)57(34-45)63(56)66)53-29-27-51(37-61(53)67-60)65(47-19-7-4-8-20-47)49-25-22-41-14-10-12-16-43(41)32-49/h3-39H,1-2H3/i3D,4D,5D,6D,7D,8D,17D,18D,19D,20D
InChIKeyRIWNIADXOLVPQB-AVMQJJGISA-N
MW868.12 g/mol
LogP18.26
Rot. Bonds7

About 9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-28-propan-2-yl-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine

9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-28-propan-2-yl-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine (PubChem CID 164840279) has the molecular formula C63H43N3O and a molecular weight of 868.12 g/mol. Its IUPAC name is 9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-28-propan-2-yl-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine.

Molecular Properties

Compound Name9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-28-propan-2-yl-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine
PubChem CID164840279
Molecular FormulaC63H43N3O
Molecular Weight868.12 g/mol
Exact Mass867.40
IUPAC Name9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-28-propan-2-yl-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine
SMILES[2H]c1c([2H])c([2H])c(N(c2ccc3ccccc3c2)c2ccc3c(c2)oc2ccc4cc5c(cc4c23)c2cc(C(C)C)cc3c4ccc(N(c6ccc7ccccc7c6)c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc4n5c32)c([2H])c1[2H]
InChIInChI=1S/C63H43N3O/c1-39(2)45-33-56-52-28-26-50(64(46-17-5-3-6-18-46)48-24-21-40-13-9-11-15-42(40)31-48)36-59(52)66-58-35-44-23-30-60-62(54(44)38-55(58)57(34-45)63(56)66)53-29-27-51(37-61(53)67-60)65(47-19-7-4-8-20-47)49-25-22-41-14-10-12-16-43(41)32-49/h3-39H,1-2H3/i3D,4D,5D,6D,7D,8D,17D,18D,19D,20D
InChIKeyRIWNIADXOLVPQB-AVMQJJGISA-N
XLogP18.26
TPSA24.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.12
LogP ≤ 518.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-28-propan-2-yl-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine with MolForge

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Related Compounds

28-tert-butyl-9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine
CID 164840198
10-N,27-N-bis[4-(4-tert-butylphenyl)phenyl]-10-N,27-N-dinaphthalen-2-yl-7-oxa-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24(29),25,27-tetradecaene-10,27-diamine
CID 164840237
9-N,23-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine
CID 155359553
7-N,19-N-bis(naphtho[2,1-b][1]benzofuran-9-yl)-7-N,19-N-bis(4-propan-2-ylphenyl)-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine;7-N,19-N-bis(naphtho[2,1-b][1]benzofuran-9-yl)-7-N,19-N-diphenyl-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine
CID 158443278
N-dibenzofuran-3-yl-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
CID 170779604
5-N,18-N-bis[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-5-N,18-N-diphenyl-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaene-5,18-diamine
CID 156626008
8-N,23-N-bis(2,3,4,5,6-pentadeuteriophenyl)-8-N,23-N-bis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine
CID 164841581
6-N,18-N-bis[9-[3,5-di(propan-2-yl)phenyl]carbazol-3-yl]-6-N,18-N-diphenyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine
CID 156529794
9-N,23-N-diphenyl-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 146497283
N-dibenzofuran-2-yl-N-phenanthren-2-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280241
8-N,23-N-diphenyl-8-N,23-N-bis(3-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155361924
23-N,23-N-di(dibenzofuran-2-yl)-8-N,8-N-bis(4-propan-2-ylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155360374

Frequently Asked Questions

What is the IUPAC name of 9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-28-propan-2-yl-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine?
The IUPAC name of 9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-28-propan-2-yl-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine (CID 164840279) is 9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-28-propan-2-yl-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine.
What is the SMILES notation for 9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-28-propan-2-yl-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine?
The canonical SMILES for 9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-28-propan-2-yl-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine is [2H]c1c([2H])c([2H])c(N(c2ccc3ccccc3c2)c2ccc3c(c2)oc2ccc4cc5c(cc4c23)c2cc(C(C)C)cc3c4ccc(N(c6ccc7ccccc7c6)c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc4n5c32)c([2H])c1[2H].
What is the InChIKey of 9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-28-propan-2-yl-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine?
The InChIKey is RIWNIADXOLVPQB-AVMQJJGISA-N. The full InChI is InChI=1S/C63H43N3O/c1-39(2)45-33-56-52-28-26-50(64(46-17-5-3-6-18-46)48-24-21-40-13-9-11-15-42(40)31-48)36-59(52)66-58-35-44-23-30-60-62(54(44)38-55(58)57(34-45)63(56)66)53-29-27-51(37-61(53)67-60)65(47-19-7-4-8-20-47)49-25-22-41-14-10-12-16-43(41)32-49/h3-39H,1-2H3/i3D,4D,5D,6D,7D,8D,17D,18D,19D,20D.
What are the key properties of 9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-28-propan-2-yl-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine?
9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-28-propan-2-yl-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine has a molecular weight of 868.12 g/mol, XLogP of 18.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,22-N-dinaphthalen-2-yl-9-N,22-N-bis(2,3,4,5,6-pentadeuteriophenyl)-28-propan-2-yl-12-oxa-19-azaoctacyclo[17.10.1.02,18.04,16.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6(11),7,9,14,16,20(25),21,23,26(30),27-tetradecaene-9,22-diamine is sourced from PubChem (CID 164840279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).